1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine

C22H28F3N3O3 — CID 145268916

IUPAC1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine
SMILESCOCc1cccnc1.COc1ccc(C(F)(F)F)cc1NC(=O)NC1CCCCC1
InChIInChI=1S/C15H19F3N2O2.C7H9NO/c1-22-13-8-7-10(15(16,17)18)9-12(13)20-14(21)19-11-5-3-2-4-6-11;1-9-6-7-3-2-4-8-5-7/h7-9,11H,2-6H2,1H3,(H2,19,20,21);2-5H,6H2,1H3
InChIKeyDDGPBFVXZCFFFL-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.40
Rot. Bonds5

About 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine

1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine (PubChem CID 145268916) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine
PubChem CID145268916
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine
SMILESCOCc1cccnc1.COc1ccc(C(F)(F)F)cc1NC(=O)NC1CCCCC1
InChIInChI=1S/C15H19F3N2O2.C7H9NO/c1-22-13-8-7-10(15(16,17)18)9-12(13)20-14(21)19-11-5-3-2-4-6-11;1-9-6-7-3-2-4-8-5-7/h7-9,11H,2-6H2,1H3,(H2,19,20,21);2-5H,6H2,1H3
InChIKeyDDGPBFVXZCFFFL-UHFFFAOYSA-N
XLogP5.40
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
1-cyclohexyl-3-(2-methoxy-5-propylphenyl)urea
CID 146221893
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
N-cyclohexyl-2-[[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methylamino]acetamide
CID 119129107
N-[3-(cyclohexylcarbamoylamino)-4-methoxyphenyl]acetamide
CID 4120812
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 54429996
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58920363
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 70064539
1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one
CID 145268924
tert-butyl 4-[2-(cyclohexylcarbamoylamino)-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 126674622
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]urea
CID 126669515
1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine?
The IUPAC name of 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine (CID 145268916) is 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine.
What is the SMILES notation for 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine?
The canonical SMILES for 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine is COCc1cccnc1.COc1ccc(C(F)(F)F)cc1NC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine?
The InChIKey is DDGPBFVXZCFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2.C7H9NO/c1-22-13-8-7-10(15(16,17)18)9-12(13)20-14(21)19-11-5-3-2-4-6-11;1-9-6-7-3-2-4-8-5-7/h7-9,11H,2-6H2,1H3,(H2,19,20,21);2-5H,6H2,1H3.
What are the key properties of 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine?
1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine has a molecular weight of 439.48 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine is sourced from PubChem (CID 145268916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).